2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine

C39H38Cl2F2N12O6S3 — CID 157329702

About 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 157329702) has the molecular formula C39H38Cl2F2N12O6S3 and a molecular weight of 975.91 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
• PubChem CID: 157329702
• Molecular Formula: C39H38Cl2F2N12O6S3
• Molecular Weight: 975.91 g/mol
• Exact Mass: 974.15
• IUPAC Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
• SMILES: CS(=O)(=O)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCN(S(C)(=O)=O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C23H22ClFN6O4S2.C16H16ClFN6O2S/c1-14-3-5-17(6-4-14)37(34,35)31-13-19(18-9-15(24)10-27-23(18)31)21-26-11-20(25)22(29-21)28-16-7-8-30(12-16)36(2,32)33;1-27(25,26)24-3-2-10(8-24)22-16-13(18)7-21-15(23-16)12-6-20-14-11(12)4-9(17)5-19-14/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,26,28,29);4-7,10H,2-3,8H2,1H3,(H,19,20)(H,21,22,23)/t16-;10-/m00/s1
• InChIKey: BFDJURXOEGKUOG-WEEWOMGQSA-N
• XLogP: 5.54
• TPSA: 231.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.91
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine (CID 157329702) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine is CS(=O)(=O)N1CC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCN(S(C)(=O)=O)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?

The InChIKey is BFDJURXOEGKUOG-WEEWOMGQSA-N. The full InChI is InChI=1S/C23H22ClFN6O4S2.C16H16ClFN6O2S/c1-14-3-5-17(6-4-14)37(34,35)31-13-19(18-9-15(24)10-27-23(18)31)21-26-11-20(25)22(29-21)28-16-7-8-30(12-16)36(2,32)33;1-27(25,26)24-3-2-10(8-24)22-16-13(18)7-21-15(23-16)12-6-20-14-11(12)4-9(17)5-19-14/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,26,28,29);4-7,10H,2-3,8H2,1H3,(H,19,20)(H,21,22,23)/t16-;10-/m00/s1.

What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine?

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 975.91 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 157329702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).